Research graph
References from Impact of Halogen Anisotropy on the Membrane Permeability of Halogenated Drugs. Local targets link to admitted publications; unresolved targets remain external evidence.
Halogen bonds in biological molecules
10.1073/pnas.0407607101 · 2004 · External reference
Principles and applications of halogen bonding in medicinal chemistry and chemical biology
10.1021/jm3012068 · 2013 · External reference
Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design
10.1080/17460441.2019.1619692 · 2019 · External reference
Halogen bonds in protein nucleic acid recognition
10.1021/acs.jctc.0c00431 · 2020 · External reference
Halogen bonding in DNA base pairs
10.1021/ja2105027 · 2012 · External reference
Halogen bonding in nucleic acid complexes: miniperspective
10.1021/acs.jmedchem.7b00329 · 2017 · External reference
Halogen bonding: an underestimated player in membrane−ligand interactions
10.1021/jacs.0c12470 · 2021 · External reference
Definition of the halogen bond (IUPAC Recommendations 2013)
10.1351/pac-rec-12-05-10 · 2013 · External reference
Halogen bonding: the σ-hole
10.1007/s00894-006-0130-2 · 2007 · External reference
Principles and applications of halogen bonding in medicinal chemistry and chemical biology
10.1021/jm3012068 · 2013 · External reference
Halogen bonding in medicinal chemistry: from observation to prediction
10.4155/fmc-2017-0052 · 2017 · External reference
Halogen bonding for rational drug design and new drug discovery
10.1517/17460441.2012.678829 · 2012 · External reference
Screening of a halogen-enriched fragment library leads to unconventional binding modes
10.1021/acs.jmedchem.2c00951 · 2022 · External reference
Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery
10.4155/fmc.14.20 · 2014 · External reference
Embracing the diversity of halogen bonding motifs in fragment-based drug discoveryconstruction of a diversity-optimized halogen-enriched fragment library
10.3389/fchem.2019.00009 · 2019 · External reference
Cobimetinib: a novel MEK inhibitor for metastatic melanoma
10.1177/1060028016672037 · 2017 · External reference
others Mechanism of MEK inhibition determines efficacy in mutant KRAS-versus BRAF-driven cancers
10.1038/nature12441 · 2013 · External reference
Unexpected effect of halogenation on the water solubility of small organic compounds
10.1016/j.compbiomed.2024.108209 · 2024 · External reference
The effect of halogenation on blood−brain barrier permeability of a novel peptide drug
10.1016/s0196-9781(99)00127-8 · 1999 · External reference
Combining the polarizable Drude force field with a continuum electrostatic Poisson−Boltzmann implicit solvation model
10.1002/jcc.25345 · 2018 · External reference
Halogen bond: its role beyond drug−target binding affinity for drug discovery and development
10.1021/ci400539q · 2014 · External reference
others DrugBank 6.0: the DrugBank knowledgebase for 2024
10.1093/nar/gkad976 · 2024 · External reference
The influence of lipophilicity in drug discovery and design
10.1517/17460441.2012.714363 · 2012 · External reference
Recent advances on molecular dynamics-based techniques to address drug membrane permeability with atomistic detail
10.1016/j.bbadva.2023.100099 · 2023 · External reference
Drugs, their targets and the nature and number of drug targets
10.1038/nrd2132 · 2006 · External reference
Membrane-lipid therapy: a new approach in molecular medicine
10.1016/j.molmed.2005.11.004 · 2006 · External reference
New insights into targeting membrane lipids for cancer therapy
10.3389/fcell.2020.571237 · 2020 · External reference
The interaction of the brominated flame retardant: Tetrabromobisphenol A with phospholipid membranes
10.1016/j.bbamem.2007.03.013 · 2007 · External reference
Ortho-substituted PCBs kill cells by altering membrane structure
10.1093/toxsci/kfh119 · 2004 · External reference
Tetrabromobisphenol A, but not bisphenol A, disrupts plasma membrane homeostasis in myeloid cell models−A novel threat from an established persistent organic pollutant
10.1016/j.scitotenv.2024.178284 · 2025 · External reference
MDCK (Madin−Darby canine kidney) cells: a tool for membrane permeability screening
10.1021/js9803205 · 1999 · External reference
Determination of drug permeability and prediction of drug absorption in Caco-2 monolayers
10.1038/nprot.2007.303 · 2007 · External reference
The rise of PAMPA
10.1517/17425255.1.2.325 · 2005 · External reference
An exploratory study of two Caco-2 cell models for oral absorption: a report on their within-laboratory and between-laboratory variability, and their predictive capacity
10.1177/026119291003800510 · 2010 · External reference
Permeability across lipid membranes
10.1016/j.bbamem.2016.03.032 · 2016 · External reference
Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides
10.1021/ja063076p · 2006 · External reference
Structural investigation of interactions between halogenated flavonoids and the lipid membrane along with their role as cytotoxic agents
10.1038/s41598-024-61037-y · 2024 · External reference
Functionalized Phenyl Peptoids with Enhanced Antibacterial Potency
10.1021/acsinfecdis.5c00148 · 2025 · External reference
Biological pathways of per-and polyfluoroalkyl substances (PFAS): A critical review of cellular and molecular toxicity mechanisms
10.1016/j.jhazmat.2026.141480 · 2026 · External reference
Noncovalent Interaction Thresholds Control Translocation and Cytotoxicity: A Combined Computational−Experimental Study
10.1021/acs.jmedchem.5c01196 · 2025 · External reference
Towards prediction of in vivo intestinal absorption using a 96-well Caco-2 assay
10.1002/jps.22080 · 2010 · External reference
Accelerated Caco-2 cell permeability model for drug discovery
10.1016/j.vascn.2013.07.004 · 2013 · External reference
QSAR-based permeability model for drug-like compounds
10.1016/j.bmc.2011.03.011 · 2011 · External reference
Provisional classification and in silico study of biopharmaceutical system based on caco-2 cell permeability and dose number
10.1021/mp4000585 · 2013 · External reference
Compounded nonsterile preparations and FDA-approved commercially available liquid products for children: A North American update
10.3390/pharmaceutics14051032 · 2022 · External reference
Improving the Estimation of p K a Values for All Titratable Amino Acids at the Water/Membrane Interface
10.1021/acs.jpcb.5c07807 · 2026 · External reference
others Simulation-based approaches for determining membrane permeability of small compounds
10.1021/acs.jcim.6b00022 · 2016 · External reference
Structure−kinetic relationships of passive membrane permeation from multiscale modeling
10.1021/jacs.6b11215 · 2017 · External reference
Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics
10.1039/c0sm00136h · 2010 · External reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · 2017 · External reference
Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations
10.1021/acs.jcim.3c01561 · 2023 · External reference
Influence of Iodine Merz-Singh-Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules
10.1142/s2737416523500722 · 2024 · External reference
Deformation-Induced Enthalpy−Entropy Competition Governs Cellular Penetration of Elastic Polymer Nanoparticles: Molecular Thermodynamic−Dynamic Simulations
10.1021/acs.biomac.5c02216 · 2025 · External reference
Enthalpy−entropy compensation in biomolecular halogen bonds measured in DNA junctions
10.1021/bi400590h · 2013 · External reference
others Interplay of halogen bonding and solvation in protein−ligand binding
10.1016/j.isci.2024.109636 · 2024 · External reference
Unresolved reference
External reference
Automatic atom type and bond type perception in molecular mechanical calculations
10.1016/j.jmgm.2005.12.005 · 2006 · External reference
The influence of polarization functions on molecular orbital hydrogenation energies
10.1007/bf00533485 · 1973 · External reference
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
10.1063/1.444267 · 1982 · External reference
6-31G* basis set for third-row atoms
10.1002/jcc.1058 · 2001 · External reference
Development and testing of a general amber force field
10.1002/jcc.20035 · 2004 · External reference
Molecular mechanical study of halogen bonding in drug discovery
10.1002/jcc.21836 · 2011 · External reference
Tackling Halogenated Species with PBSA: Effect of Emulating the σ-hole
10.1021/acs.jctc.9b00106 · 2019 · External reference
Lipid14: the amber lipid force field
10.1021/ct4010307 · 2014 · External reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · 1983 · External reference
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
10.1016/j.softx.2015.06.001 · 2015 · External reference
Canonical sampling through velocity rescaling
10.1063/1.2408420 · 2007 · External reference
Molecular dynamics with coupling to an external bath
10.1063/1.448118 · 1984 · External reference
A smooth particle mesh Ewald method
10.1063/1.470117 · 1995 · External reference
A parallel linear constraint solver for molecular simulation
10.1021/ct700200b · 2008 · External reference
g_wham - A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
10.1021/ct100494z · 2010 · External reference
Molecular dynamics simulations of membrane permeability
10.1021/acs.chemrev.8b00486 · 2019 · External reference
10.25080/majora-629e541a-00e
10.25080/majora-629e541a-00e · External reference
MDAnalysis: a toolkit for the analysis of molecular dynamics simulations
10.1002/jcc.21787 · 2011 · External reference
van der Waals volumes and radii
10.1021/j100785a001 · 1964 · External reference
Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design
10.1039/b926326h · 2010 · External reference
MembIT−A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations
10.1142/s2737416523500254 · 2023 · External reference
10.1137/1.9781611970319
10.1137/1.9781611970319 · 1982 · External reference
Confidence limits, error bars and method comparison in molecular modeling. Part 1: the calculation of confidence intervals
10.1007/s10822-014-9753-z · 2014 · External reference
Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods
10.1007/s10822-016-9904-5 · 2016 · External reference
Which method is more accurate? or errors have error bars
10.7287/peerj.preprints.2693v1 · 2017 · External reference
6-31G* basis set for third-row atoms
10.1002/jcc.1058 · ExternalCitation · doi-reference
Development and testing of a general amber force field
10.1002/jcc.20035 · ExternalCitation · doi-reference
MDAnalysis: a toolkit for the analysis of molecular dynamics simulations
10.1002/jcc.21787 · ExternalCitation · doi-reference
Molecular mechanical study of halogen bonding in drug discovery
10.1002/jcc.21836 · ExternalCitation · doi-reference
Combining the polarizable Drude force field with a continuum electrostatic Poisson−Boltzmann implicit solvation model
10.1002/jcc.25345 · ExternalCitation · doi-reference
Towards prediction of in vivo intestinal absorption using a 96-well Caco-2 assay
10.1002/jps.22080 · ExternalCitation · doi-reference
The influence of polarization functions on molecular orbital hydrogenation energies
10.1007/bf00533485 · ExternalCitation · doi-reference
Halogen bonding: the σ-hole
10.1007/s00894-006-0130-2 · ExternalCitation · doi-reference
Confidence limits, error bars and method comparison in molecular modeling. Part 1: the calculation of confidence intervals
10.1007/s10822-014-9753-z · ExternalCitation · doi-reference
Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods
10.1007/s10822-016-9904-5 · ExternalCitation · doi-reference
Recent advances on molecular dynamics-based techniques to address drug membrane permeability with atomistic detail
10.1016/j.bbadva.2023.100099 · ExternalCitation · doi-reference
The interaction of the brominated flame retardant: Tetrabromobisphenol A with phospholipid membranes
10.1016/j.bbamem.2007.03.013 · ExternalCitation · doi-reference
Permeability across lipid membranes
10.1016/j.bbamem.2016.03.032 · ExternalCitation · doi-reference
QSAR-based permeability model for drug-like compounds
10.1016/j.bmc.2011.03.011 · ExternalCitation · doi-reference
Unexpected effect of halogenation on the water solubility of small organic compounds
10.1016/j.compbiomed.2024.108209 · ExternalCitation · doi-reference
others Interplay of halogen bonding and solvation in protein−ligand binding
10.1016/j.isci.2024.109636 · ExternalCitation · doi-reference
Biological pathways of per-and polyfluoroalkyl substances (PFAS): A critical review of cellular and molecular toxicity mechanisms
10.1016/j.jhazmat.2026.141480 · ExternalCitation · doi-reference
Automatic atom type and bond type perception in molecular mechanical calculations
10.1016/j.jmgm.2005.12.005 · ExternalCitation · doi-reference
Membrane-lipid therapy: a new approach in molecular medicine
10.1016/j.molmed.2005.11.004 · ExternalCitation · doi-reference
Tetrabromobisphenol A, but not bisphenol A, disrupts plasma membrane homeostasis in myeloid cell models−A novel threat from an established persistent organic pollutant
10.1016/j.scitotenv.2024.178284 · ExternalCitation · doi-reference
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
10.1016/j.softx.2015.06.001 · ExternalCitation · doi-reference
Accelerated Caco-2 cell permeability model for drug discovery
10.1016/j.vascn.2013.07.004 · ExternalCitation · doi-reference
The effect of halogenation on blood−brain barrier permeability of a novel peptide drug
10.1016/s0196-9781(99)00127-8 · ExternalCitation · doi-reference
Deformation-Induced Enthalpy−Entropy Competition Governs Cellular Penetration of Elastic Polymer Nanoparticles: Molecular Thermodynamic−Dynamic Simulations
10.1021/acs.biomac.5c02216 · ExternalCitation · doi-reference
Molecular dynamics simulations of membrane permeability
10.1021/acs.chemrev.8b00486 · ExternalCitation · doi-reference
Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations
10.1021/acs.jcim.3c01561 · ExternalCitation · doi-reference
others Simulation-based approaches for determining membrane permeability of small compounds
10.1021/acs.jcim.6b00022 · ExternalCitation · doi-reference
Halogen bonds in protein nucleic acid recognition
10.1021/acs.jctc.0c00431 · ExternalCitation · doi-reference
Tackling Halogenated Species with PBSA: Effect of Emulating the σ-hole
10.1021/acs.jctc.9b00106 · ExternalCitation · doi-reference
Screening of a halogen-enriched fragment library leads to unconventional binding modes
10.1021/acs.jmedchem.2c00951 · ExternalCitation · doi-reference
Noncovalent Interaction Thresholds Control Translocation and Cytotoxicity: A Combined Computational−Experimental Study
10.1021/acs.jmedchem.5c01196 · ExternalCitation · doi-reference
Halogen bonding in nucleic acid complexes: miniperspective
10.1021/acs.jmedchem.7b00329 · ExternalCitation · doi-reference
Improving the Estimation of p K a Values for All Titratable Amino Acids at the Water/Membrane Interface
10.1021/acs.jpcb.5c07807 · ExternalCitation · doi-reference
Functionalized Phenyl Peptoids with Enhanced Antibacterial Potency
10.1021/acsinfecdis.5c00148 · ExternalCitation · doi-reference
Enthalpy−entropy compensation in biomolecular halogen bonds measured in DNA junctions
10.1021/bi400590h · ExternalCitation · doi-reference
Halogen bond: its role beyond drug−target binding affinity for drug discovery and development
10.1021/ci400539q · ExternalCitation · doi-reference
g_wham - A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
10.1021/ct100494z · ExternalCitation · doi-reference
Lipid14: the amber lipid force field
10.1021/ct4010307 · ExternalCitation · doi-reference
A parallel linear constraint solver for molecular simulation
10.1021/ct700200b · ExternalCitation · doi-reference
van der Waals volumes and radii
10.1021/j100785a001 · ExternalCitation · doi-reference
Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides
10.1021/ja063076p · ExternalCitation · doi-reference
Halogen bonding in DNA base pairs
10.1021/ja2105027 · ExternalCitation · doi-reference
Halogen bonding: an underestimated player in membrane−ligand interactions
10.1021/jacs.0c12470 · ExternalCitation · doi-reference
Structure−kinetic relationships of passive membrane permeation from multiscale modeling
10.1021/jacs.6b11215 · ExternalCitation · doi-reference
Principles and applications of halogen bonding in medicinal chemistry and chemical biology
10.1021/jm3012068 · ExternalCitation · doi-reference
MDCK (Madin−Darby canine kidney) cells: a tool for membrane permeability screening
10.1021/js9803205 · ExternalCitation · doi-reference
Provisional classification and in silico study of biopharmaceutical system based on caco-2 cell permeability and dose number
10.1021/mp4000585 · ExternalCitation · doi-reference
others Mechanism of MEK inhibition determines efficacy in mutant KRAS-versus BRAF-driven cancers
10.1038/nature12441 · ExternalCitation · doi-reference
Determination of drug permeability and prediction of drug absorption in Caco-2 monolayers
10.1038/nprot.2007.303 · ExternalCitation · doi-reference
Drugs, their targets and the nature and number of drug targets
10.1038/nrd2132 · ExternalCitation · doi-reference
Structural investigation of interactions between halogenated flavonoids and the lipid membrane along with their role as cytotoxic agents
10.1038/s41598-024-61037-y · ExternalCitation · doi-reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · ExternalCitation · doi-reference
Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design
10.1039/b926326h · ExternalCitation · doi-reference
Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics
10.1039/c0sm00136h · ExternalCitation · doi-reference
Canonical sampling through velocity rescaling
10.1063/1.2408420 · ExternalCitation · doi-reference
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
10.1063/1.444267 · ExternalCitation · doi-reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · ExternalCitation · doi-reference
Molecular dynamics with coupling to an external bath
10.1063/1.448118 · ExternalCitation · doi-reference
A smooth particle mesh Ewald method
10.1063/1.470117 · ExternalCitation · doi-reference
Halogen bonds in biological molecules
10.1073/pnas.0407607101 · ExternalCitation · doi-reference
Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design
10.1080/17460441.2019.1619692 · ExternalCitation · doi-reference
others DrugBank 6.0: the DrugBank knowledgebase for 2024
10.1093/nar/gkad976 · ExternalCitation · doi-reference
Ortho-substituted PCBs kill cells by altering membrane structure
10.1093/toxsci/kfh119 · ExternalCitation · doi-reference
10.1137/1.9781611970319
10.1137/1.9781611970319 · ExternalCitation · doi-reference
MembIT−A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations
10.1142/s2737416523500254 · ExternalCitation · doi-reference
Influence of Iodine Merz-Singh-Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules
10.1142/s2737416523500722 · ExternalCitation · doi-reference
An exploratory study of two Caco-2 cell models for oral absorption: a report on their within-laboratory and between-laboratory variability, and their predictive capacity
10.1177/026119291003800510 · ExternalCitation · doi-reference
Cobimetinib: a novel MEK inhibitor for metastatic melanoma
10.1177/1060028016672037 · ExternalCitation · doi-reference
Definition of the halogen bond (IUPAC Recommendations 2013)
10.1351/pac-rec-12-05-10 · ExternalCitation · doi-reference
The rise of PAMPA
10.1517/17425255.1.2.325 · ExternalCitation · doi-reference
Halogen bonding for rational drug design and new drug discovery
10.1517/17460441.2012.678829 · ExternalCitation · doi-reference
The influence of lipophilicity in drug discovery and design
10.1517/17460441.2012.714363 · ExternalCitation · doi-reference
10.25080/majora-629e541a-00e
10.25080/majora-629e541a-00e · ExternalCitation · doi-reference
New insights into targeting membrane lipids for cancer therapy
10.3389/fcell.2020.571237 · ExternalCitation · doi-reference
Embracing the diversity of halogen bonding motifs in fragment-based drug discoveryconstruction of a diversity-optimized halogen-enriched fragment library
10.3389/fchem.2019.00009 · ExternalCitation · doi-reference
Compounded nonsterile preparations and FDA-approved commercially available liquid products for children: A North American update
10.3390/pharmaceutics14051032 · ExternalCitation · doi-reference
Halogen bonding in medicinal chemistry: from observation to prediction
10.4155/fmc-2017-0052 · ExternalCitation · doi-reference
Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery
10.4155/fmc.14.20 · ExternalCitation · doi-reference
Which method is more accurate? or errors have error bars
10.7287/peerj.preprints.2693v1 · ExternalCitation · doi-reference
